(3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine

C36H36NO2P — CID 142832734

About (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine

(3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine (PubChem CID 142832734) has the molecular formula C36H36NO2P and a molecular weight of 545.66 g/mol. Its IUPAC name is (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine.

Molecular Properties

• Compound Name: (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine
• PubChem CID: 142832734
• Molecular Formula: C36H36NO2P
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.25
• IUPAC Name: (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine
• SMILES: c1ccc([C@@H]2CN(P3Oc4ccc5c(c4C4c6ccccc6CCC4O3)CCCC5)C[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C36H36NO2P/c1-3-11-25(12-4-1)31-23-37(24-32(31)26-13-5-2-6-14-26)40-38-33-21-19-27-15-7-9-17-29(27)35(33)36-30-18-10-8-16-28(30)20-22-34(36)39-40/h1-7,9,11-15,17,20,22,31-33,35H,8,10,16,18-19,21,23-24H2/t31-,32-,33?,35?,40?/m0/s1
• InChIKey: MLVAUQMZSAJNKZ-VFTRRHGXSA-N
• XLogP: 8.53
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine?

The IUPAC name of (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine (CID 142832734) is (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine.

What is the SMILES notation for (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine?

The canonical SMILES for (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine is c1ccc([C@@H]2CN(P3Oc4ccc5c(c4C4c6ccccc6CCC4O3)CCCC5)C[C@H]2c2ccccc2)cc1.

What is the InChIKey of (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine?

The InChIKey is MLVAUQMZSAJNKZ-VFTRRHGXSA-N. The full InChI is InChI=1S/C36H36NO2P/c1-3-11-25(12-4-1)31-23-37(24-32(31)26-13-5-2-6-14-26)40-38-33-21-19-27-15-7-9-17-29(27)35(33)36-30-18-10-8-16-28(30)20-22-34(36)39-40/h1-7,9,11-15,17,20,22,31-33,35H,8,10,16,18-19,21,23-24H2/t31-,32-,33?,35?,40?/m0/s1.

What are the key properties of (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine?

(3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine has a molecular weight of 545.66 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-yl)-3,4-diphenylpyrrolidine is sourced from PubChem (CID 142832734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).